(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C18H24N2O4 — CID 101140521

IUPAC(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-12(2)11-14(18(23)24)19-16(21)15-9-6-10-20(15)17(22)13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1
InChIKeyWIWFVYXGLDGXNH-GJZGRUSLSA-N
MW332.40 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 101140521) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID101140521
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-12(2)11-14(18(23)24)19-16(21)15-9-6-10-20(15)17(22)13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1
InChIKeyWIWFVYXGLDGXNH-GJZGRUSLSA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 139809503
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
(2S)-4-methyl-2-[[(2S)-2-[[(2S)-1-oxaldehydoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 11080528
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10875140
[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67864088
(2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 88787602
1-benzoyl-N-[2-(diethylamino)-4-methylpentyl]pyrrolidine-2-carboxamide
CID 112823538
tert-butyl (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 162663606
(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 173398428

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 101140521) is (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is WIWFVYXGLDGXNH-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(2)11-14(18(23)24)19-16(21)15-9-6-10-20(15)17(22)13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 332.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 101140521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).